1,3,6-Trimethylbenzo[a]pyrene

Base Information

• Chemical Name: 1,3,6-Trimethylbenzo[a]pyrene
• CAS No.: 16757-92-9
• Molecular Formula: C₂₃H₁₈
• Molecular Weight: 294.396
• DSSTox Substance ID: DTXSID10168322
• Nikkaji Number: J36.073B
• Mol file: 16757-92-9.mol

Synonyms:1,3,6-trimethylbenzo[a]pyrene;BENZO(a)PYRENE, 1,3,6-TRIMETHYL-;1,3,6-Trimethylbenzo(a)pyrene;16757-92-9;BRN 3326829;Benzo[a]pyrene, 1,3,6-trimethyl-;1,3,6-trimethylbenzo[ a]pyrene;DTXSID10168322;LS-40092

Chemical Property of 1,3,6-Trimethylbenzo[a]pyrene

Chemical Property:

• Vapor Pressure: 9.33E-10mmHg at 25°C
• Melting Point: 290-292 °C(Solv: benzene (71-43-2))
• Refractive Index: 1.8530 (estimate)
• Boiling Point: 503.1°Cat760mmHg
• Flash Point: 253°C
• PSA: 0.00000
• Density: 1.201g/cm³
• LogP: 6.66240
• XLogP3: 7.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 294.140850574
• Heavy Atom Count: 23
• Complexity: 453

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C2C=CC3=C4C2=C1C=CC4=C(C5=CC=CC=C35)C)C

Technology Process of 1,3,6-Trimethylbenzo[a]pyrene

There total 1 articles about 1,3,6-Trimethylbenzo[a]pyrene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

1,3-Dimethylbenzopyren (16757-86-1) + N-methyl-N-phenylformamide (93-61-8) → 1,3,6-trimethyl-benzo[def]chrysene (16757-92-9)

Guidance literature:

With 1,2-dichloro-benzene; trichlorophosphate; Erhitzen des erhaltenen 1,3-Dimethyl-benzo<def>chrysen-6-carbaldehyds mit N2H4+H2O und KOH in Diaethylenglykol auf 235grad;

DOI:10.1021/ja01539a032

upstream raw materials:

1,3-Dimethylbenzopyren

N-methyl-N-phenylformamide